Spektraris NMR
3-O-Caffeoyloleanolic acid
Common Name: 3-O-Caffeoyloleanolic acid
Synonyms: 3-O-Caffeoyloleanolic acid
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=OJEUMHQEAMVIBI-SBXAJAQGSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chen, B., Duan, H.Q., Takaishi, Y. Phytochemistry (1999) 51, 683-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 38.1 |
| 2 (CH2) | 23.6 |
| 3 (CH) | 78.8 |
| 4 (C) | 38.2 |
| 5 (CH) | 55.1 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 33.2 |
| 8 (C) | 39.7 |
| 9 (CH) | 47.6 |
| 10 (C) | 37.2 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 122.4 |
| 13 (C) | 144.8 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.8 |
| 17 (C) | 46.4 |
| 18 (CH) | 41.9 |
| 19 (CH2) | 46.6 |
| 20 (C) | 31 |
| 21 (CH2) | 34.2 |
| 22 (CH2) | 33 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 17.4 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 26.2 |
| 28 (C) | 180.2 |
| 29 (CH3) | 33.3 |
| 30 (CH3) | 23.8 |
| 3a (C) | 167.4 |
| 3b (CH) | 115.5 |
| 3c (CH) | 145.7 |
| 3d (C) | 126.9 |
| 3e (CH) | 115.9 |
| 3f (C) | 147.7 |
| 3g (C) | 150.5 |
| 3h (CH) | 116.8 |
| 3i (CH) | 122.1 |
